Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation

被引：85

作者：

Stewart, JJP ^{[1
]}

机构：

[1] Stewart Computat Chem, Colorado Springs, CO 80921 USA

来源：

JOURNAL OF MOLECULAR MODELING | 2004年 / 10卷 / 01期

关键词：

semiempirical methods; MNDO; AM1; PM3; PM5; density functional theory;

D O I：

10.1007/s00894-003-0157-6

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A comparison is made of the relative accuracy of some NDDO semiempirical methods and the DFT functionals LYP and PW91 using both double and triple zeta basis sets. The comparison is between the calculated heat of formation and that reported in the NIST database.

引用

页码：6 / 12

页数：7

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